Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Design Basis”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Charge transfer effect on local lattice distortion in a HfNbTiZr high entropy alloy

We report it is often assumed that atoms are hard spheres in the estimation of local lattice distortion (LLD) in high-entropy alloys (HEAs). However, our study demonstrates that the hard sphere model misses the key effect, charge transfer among atoms with different electronegativities, in the understanding of the severely distorted local structure in the body-centered cubic (BCC) HfNbTiZr HEA. Through the characterization and simulations of the local structure of the HfNbTiZr HEA, we found that the LLD regions in HfNbTiZr have larger average size compared with face-centered cubic (FCC) HEAs, but the magnitude of LLD significantly varies from one atomic site to another because of electron transfer from larger atoms, Hf and Zr, to smaller ones, Nb and Ti. Our finding may form the basis for the design of high performance HEAs through tuning their site-to-site chemical heterogeneity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Reduced order modeling of a fluidized bed particle receiver for concentrating solar power with thermal energy storage

Oxide particles can serve as both the heat transfer and thermal energy storage (TES) media for next-generation concentrating solar power (CSP) plants where high-temperature TES enables dispatchable electricity from efficient power cycles with firing temperatures above 600 °C. Transferring heat to flowing particles at such high temperatures in a MW-scale central tower receiver remains a challenge for the CSP community. For indirect receivers with external walls to contain the particles, maintaining wall temperatures below the limits of structural metal alloys requires high heat transfer coefficients between the wall and the moving particle stream. Bubbling fluidization of downward-flowing particles can sustain high bed-wall heat transfer coefficients (> 1000 W m -2 K -1 ). Using experimentally calibrated correlations for bed-wall heat transfer and vertical particle dispersion, this study implements an axially discretized zonal model of a counterflow fluidized bed receiver to explore how bubbling fluidization may enable indirect cavity particle receivers. High bed-wall heat transfer coefficients support solar fluxes on angled cavity walls > 200 kW m -2 at peak aperture fluxes of 980 kW m -2 while maintaining external wall temperatures < 950 °C. Lateral particle dispersion enables hotter particles near the receiver leading edge to mix with cooler particles further from the leading edge to lower maximum external wall temperatures. Parametric studies identify how mass fluxes, particle dispersion, and solar concentrations impact indirect receiver thermal efficiency and uniformity for a CSP plant. These studies provide a basis for the design of indirect fluidized-bed cavity receivers that can maintain particle outlet temperatures for TES above 750 °C.

14 SOLAR ENERGY↗
DOE OSTI2017

Mechanisms of Lipid Scrambling by the G Protein-Coupled Receptor Opsin

Several class-A G protein-coupled receptor (GPCR) proteins act as constitutive phospholipid scramblases catalyzing the transbilayer translocation of >10,000 phospholipids per second when reconstituted into synthetic vesicles. To address the molecular mechanism by which these proteins facilitate rapid lipid scrambling, we carried out large-scale ensemble atomistic molecular dynamics simulations of the opsin GPCR. We report here that, in the process of scrambling, lipid head groups traverse a dynamically revealed hydrophilic pathway in the region between transmembrane helices 6 and 7 of the protein while their hydrophobic tails remain in the bilayer environment. We present quantitative kinetic models of the translocation process based on Markov State Model analysis. As key residues on the lipid translocation pathway are conserved within the class-A GPCR family, our results illuminate unique aspects of GPCR structure and dynamics while providing a rigorous basis for the design of variants of these proteins with defined scramblase activity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Versatility of the adenovirus-vectored foot-and-mouth disease vaccine platform across multiple foot-and-mouth disease virus serotypes and topotypes using a vaccine dose representative of the AdtA24 conditionally licensed vaccine

We investigated the serotype- and topotype versatility of a replication-deficient human adenovirus serotype 5 vectored foot-and-mouth disease (FMD) vaccine platform (AdtFMD). Sixteen AdtFMD recombinant subunit monovalent vaccines targeting twelve distinct FMD virus (FMDV) serotype/topotypes in FMD Regional Pools I-VII were constructed. The AdtA24 serotype conditionally licensed vaccine served as the basis for vaccine design and target dose for cattle clinical trials. Several vaccines contained an additional RGD motif genetic insertion in the adenovector fiber knob, and/or a full-length 2B gene insertion in the FMDV P1 gene cassette. In 13 of the 22 efficacy studies conducted, naïve control and AdtFMD vaccinated cattle were challenged intradermolingually at 2 weeks post-vaccination using a FMDV strain homologous to the AdtFMD vaccine strain. Each of the 16 AdtFMD vaccines were immunogenic based on the presence of homologous neutralizing antibodies in the serum of approximately 90% of total vaccinates (n = 375) on the day of challenge. Importantly, for 75% of vaccines tested, the effective dose that conferred 100% protection against clinical FMD was identical to or in some cases lower than, the minimum protective dose for the conditionally licensed AdtA24 vaccine formulated with ENABL® adjuvant. Results also confirmed the capability of the AdtFMD vaccine platform to differentiate infected from vaccinated animals (DIVA) across the five FMDV serotypes evaluated. Collectively, this comprehensive set of FMD cattle vaccine dose ranging studies highlights the serotype- and topotype versatility of the AdtFMD vaccine platform for further development, licensure, and application in FMD outbreak control and disease eradication efforts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Evolution of phosphorus complexation and mineralogy during (hydro)thermal treatments of activated and anaerobically digested sludge: Insights from sequential extraction and P K-edge XANES

(Hydro)thermal treatments of sewage sludge is a promising option that can simultaneously target safe waste disposal, energy recovery, and nutrient recovery/recycling. The speciation of phosphorus (P) in sludge is of great relevance to P reclamation/recycling and soil application of sludge-derived products, thus it is critical to understand the effecHere, this study systematically characterized P speciation (i.e. complexation and mineral forms) in chars derived from pyrolysis and hydrothermal carbonization (HTC) of municipal sewage sludges. Combined sequential extraction and P K-edge X-ray absorption near edge structure (XANES) spectroscopy analysis revealed the dependence of P transformation on treatment conditions and metal composition in the feedstocks. Pyrolysis of sludges decreased the relative abundance of phytic acid while increased the abundance of Al-associated P. HTC thoroughly homogenized and exposed P for interaction with various metals/minerals, with the final P speciation closely related to the composition/speciation of metals and their affinities to P. Results from this study revealed the mechanisms of P transformation during (hydro)thermal treatments of sewage sludges, and might be applicable to other biosolids. Finally, it also provided fundamental knowledge basis for the design and selection of waste management strategies for better P (re)cycling and reclamation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

A Structural, Functional, and Computational Analysis of BshA, the First Enzyme in the Bacillithiol Biosynthesis Pathway

Bacillithiol is a compound produced by several Gram-positive bacterial species, including the human pathogens Staphylococcus aureus and Bacillus anthracis. It is involved in maintaining cellular redox balance as well as the destruction of reactive oxygen species and harmful xenobiotic agents, including the antibiotic fosfomycin. BshA, BshB, and BshC are the enzymes involved in bacillithiol biosynthesis. BshA is a retaining glycosyltransferase responsible for the first committed step in bacillithiol production, namely the addition of N-acetylglucosamine to l-malate. Retaining glycosyltransferases like BshA are proposed to utilize an S N i-like reaction mechanism in which leaving group departure and nucleophilic attack occur on the same face of the hexose. However, significant questions regarding the details of how BshA and similar enzymes accommodate their substrates and facilitate catalysis persist. Here we report X-ray crystallographic structures of BshA from Bacillus subtilis 168 bound with UMP and/or GlcNAc-mal at resolutions of 2.15 and 2.02 Å, respectively. These ligand-bound structures, along with our functional and computational studies, provide clearer insight into how BshA and other retaining GT-B glycosyltransferases operate, corroborating the substrate-assisted, S N i-like reaction mechanism. In conclusion, the analyses presented herein can serve as the basis for the design of inhibitors capable of preventing bacillithiol production and, subsequently, help combat resistance to fosfomycin in various pathogenic Gram-positive microorganisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Crystal Structures of Candida albicans Phosphodiesterase 2 and Implications for Its Biological Functions

The cAMP signaling system plays important roles in the physiological processes of pathogen yeast Candida albicans, but its functional mechanism has not been well illustrated. Here, we report the enzymatic characterization and crystal structures of C. albicans phosphodiesterase 2 (caPDE2) in the unliganded and 3-isobutyl-1-methylxanthine-complexed forms. caPDE2 is a monomer in liquid and crystal states and specifically hydrolyzes cAMP with a K M of 35 nM. It does not effectively hydrolyze cGMP as shown by the 1.32 × 105-fold specificity of cAMP/cGMP. The crystal structure of caPDE2 shows significant differences from those of human PDEs. First, the N-terminal fragment of caPDE2 (residues 1–201) tightly associates with the catalytic domain to form a rigid molecular entity, implying its stable molecular conformation for C. albicans to resist environmental stresses. Second, the M-loop, a critical fragment for binding of the substrate and inhibitors to human PDEs, is not a part of the caPDE2 active site. In conclusion, this feature of caPDE2 may provide a structural basis for the design of selective inhibitors for the treatment of yeast infection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Molecular Assembly-Induced Charge Transfer for Programmable Functionalities

The donor–acceptor interface within molecular charge transfer (CT) solids plays a vital role in the hybridization of molecular orbitals to determine their carrier transport and electronic delocalization. In this study reported herein, we demonstrate molecular assembly-driven bilayer and crystalline solids, consisting of electron donor dibenzotetrathiafulvalene (DBTTF) and acceptor C 60 , in which interfacial engineering-induced CT degree control is a key parameter for tuning its optical, electronic, and magnetic performance. Compared to the DBTTF/C 60 bilayer structure, the DBTTFC 60 cocrystalline solids show a stronger degree of charge transfer for broad CT absorption and a large dielectric constant. In addition, the DBTTFC 60 cocrystals exhibit distinct CT arrangement-driven anisotropic electron mobility and spin characteristics, which further enables the development of high-penetration and high-energy $γ$-ray photodetectors. The results presented in this paper provide a basis for the design and control of molecular charge transfer solids, which facilitates the integration of such materials into molecular electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Identification of and Structural Insights into Hit Compounds Targeting N -Myristoyltransferase for Cryptosporidium Drug Development

Each year, approximately 50,000 children under 5 die as a result of diarrhea caused by Cryptosporidium parvum, a protozoan parasite. There are currently no effective drugs or vaccines available to cure or prevent Cryptosporidium infection, and there are limited tools for identifying and validating targets for drug or vaccine development. We previously reported a high throughput screening (HTS) of a large compound library against Plasmodium N-myristoyltransferase (NMT), a validated drug target in multiple protozoan parasite species. To identify molecules that could be effective against Cryptosporidium, we counter-screened hits from the Plasmodium NMT HTS against Cryptosporidium NMT. We identified two potential hit compounds and validated them against CpNMT to determine if NMT might be an attractive drug target also for Cryptosporidium. We tested the compounds against Cryptosporidium using both cell-based and NMT enzymatic assays. We then determined the crystal structure of CpNMT bound to Myristoyl-Coenzyme A (MyrCoA) and structures of ternary complexes with MyrCoA and the hit compounds to identify the ligand binding modes. The binding site architectures display different conformational states in the presence of the two inhibitors and provide a basis for rational design of selective inhibitors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2010

Size Effect of Ruthenium Nanoparticles in Catalytic Carbon Monoxide Oxidation

Carbon monoxide oxidation over ruthenium catalysts has shown an unusual catalytic behavior. Here we report a particle size effect on CO oxidation over Ru nanoparticle (NP) catalysts. Uniform Ru NPs with a tunable particle size from 2 to 6 nm were synthesized by a polyol reduction of Ru(acac){sub 3} precursor in the presence of poly(vinylpyrrolidone) stabilizer. The measurement of catalytic activity of CO oxidation over two-dimensional Ru NPs arrays under oxidizing reaction conditions (40 Torr CO and 100 Torr O{sub 2}) showed an activity dependence on the Ru NP size. The CO oxidation activity increases with NP size, and the 6 nm Ru NP catalyst shows 8-fold higher activity than the 2 nm catalysts. The results gained from this study will provide the scientific basis for future design of Ru-based oxidation catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Crystal structure of lipid A disaccharide synthase LpxB from Escherichia coli

Most Gram-negative bacteria are surrounded by a glycolipid called lipopolysaccharide (LPS), which forms a barrier to hydrophobic toxins and, in pathogenic bacteria, is a virulence factor. During LPS biosynthesis, a membrane-associated glycosyltransferase (LpxB) forms a tetra-acylated disaccharide that is further acylated to form the membrane anchor moiety of LPS. Here we solve the structure of a soluble and catalytically competent LpxB by X-ray crystallography. The structure reveals that LpxB has a glycosyltransferase-B family fold but with a highly intertwined, C-terminally swapped dimer comprising four domains. We identify key catalytic residues with a product, UDP, bound in the active site, as well as clusters of hydrophobic residues that likely mediate productive membrane association or capture of lipidic substrates. These studies provide the basis for rational design of antibiotics targeting a crucial step in LPS biosynthesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Real-time observations of TRIP-induced ultrahigh strain hardening in a dual-phase CrMnFeCoNi high-entropy alloy

Abstract Strategies involving metastable phases have been the basis of the design of numerous alloys, yet research on metastable high-entropy alloys is still in its infancy. In dual-phase high-entropy alloys, the combination of local chemical environments and loading-induced crystal structure changes suggests a relationship between deformation mechanisms and chemical atomic distribution, which we examine in here in a Cantor-like Cr 20 Mn 6 Fe 34 Co 34 Ni 6 alloy, comprising both face-centered cubic ( fcc ) and hexagonal closed packed ( hcp ) phases. We observe that partial dislocation activities result in stable three-dimensional stacking-fault networks. Additionally, the fraction of the stronger hcp phase progressively increases during plastic deformation by forming at the stacking-fault network boundaries in the fcc phase, serving as the major source of strain hardening. In this context, variations in local chemical composition promote a high density of Lomer-Cottrell locks, which facilitate the construction of the stacking-fault networks to provide nucleation sites for the hcp phase transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Mesoscale Origin of the Enhanced Cycling-Stability of the Si-Conductive Polymer Anode for Li-ion Batteries

Electrode used in lithium-ion battery is invariably a composite of multifunctional components. The performance of the electrode is controlled by the interactive function of all components at mesoscale. Fundamental understanding of mesoscale phenomenon sets the basis for innovative designing of new materials. Here we report the achievement and origin of a significant performance enhancement of electrode for lithium ion batteries based on Si nanoparticles wrapped with conductive polymer. This new material is in marked contrast with conventional material, which exhibit fast capacity fade. In-situ TEM unveils that the enhanced cycling stability of the conductive polymer-Si composite is associated with mesoscale concordant function of Si nanoparticles and the conductive polymer. Reversible accommodation of the volume changes of Si by the conductive polymer allows good electrical contact between all the particles during the cycling process. In contrast, the failure of the conventional Si-electrode is probed to be the inadequate electrical contact.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Enhanced magneto-optical effects in composite coaxial nanowires embedded with Ag nanoparticles

Nanostructures decorated with noble metal nanoparticles (NPs) exhibit potential for use in highly sensitive optoelectronic devices through the localized surface plasmon resonance (LSPR) effect. In this study, Faraday rotation was significantly enhanced through the structural optimization of ferromagnetic (FM)/semiconductor composite nanostructures. Experimental and theoretical results revealed that the position of noble metal NPs significantly influenced the coupling of the LSPR-enhanced electromagnetic field with FM materials. Furthermore, nanostructures embedded with noble metals demonstrated an improved capability to efficiently use the electromagnetic field compared to other structures. The Faraday rotation of ZnO/Ag(NPs)/Fe was enhanced 58 fold compared to that of the ZnO(film)/Fe. This work provides a basis for the design of nanoarchitectures for miniaturized high-performance magneto-optical devices

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Towards ALD thin film stabilized single-atom Pd 1 catalysts

Supported precious metal single-atom catalysts have shown interesting activity and selectivity in recent studies. However, agglomeration of these highly mobile mononuclear surface species can eliminate their unique catalytic properties. In this paper, we study a strategy for synthesizing thin film stabilized single-atom Pd 1 catalysts using atomic layer deposition (ALD). The thermal stability of the Pd 1 catalysts is significantly enhanced by creating a nanocavity thin film structure. In situ infrared spectroscopy and Pd K-edge X-ray absorption spectroscopy (XAS) revealed that the Pd 1 was anchored on the surface through chlorine sites. The thin film stabilized Pd 1 catalysts were thermally stable under both oxidation and reduction conditions. The catalytic performance in the methanol decomposition reaction is found to depend on the thickness of protecting layers. While Pd 1 catalysts showed promising activity at low temperature in a methanol decomposition reaction, 14 cycle TiO 2 protected Pd 1 was less active at high temperature. Pd L 3 edge XAS indicated that the low reactivity compared with Pd nanoparticles is due to the strong adsorption of carbon monoxide even at 250 °C. Lastly, these results clearly show that the ALD nanocavities provide a basis for future design of single-atom catalysts that are highly efficient and stable.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Operation of the ORNL High Particle Flux Helicon Plasma Source

A high power, high particle flux rf-based helicon plasma source has been constructed at ORNL and operated at power levels up to 30 kW. High-density hydrogen and helium plasmas have been produced. The source has been designed as the basis for a linear plasma materials interaction (PMI) test facility that will generate particle fluxes {Gamma}{sub p}10{sup 23} m{sup -3} s{sup -1}, and utilize additional ion and electron cyclotron heating to produce high parallel (to the magnetic field) heat fluxes of {approx}10 MW/m{sup 2}. An rf-based source for PMI research is of interest because high plasma densities are generated with no internal electrodes, allowing true steady state operation with minimal impurity generation. The ORNL helicon source has a diameter of 15 cm and to-date has operated at a frequency f = 13.56 MHz, with magnetic field strength |B| in the antenna region up to {approx}0.15 T. Maximum densities of 3x10{sup 19} m{sup -3} in He and 2.5x10{sup 19} m{sup -3} in H have been achieved. Radial density profiles have been seen to be dependent on the axial |B| profile.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

A neutron diagnostic for high current deuterium beams

A neutron diagnostic for high current deuterium beams is proposed for installation on the spectral shear interferometry for direct electric field reconstruction (SPIDER, Source for Production of Ion of Deuterium Extracted from RF plasma) test beam facility. The proposed detection system is called Close-contact Neutron Emission Surface Mapping (CNESM). The diagnostic aims at providing the map of the neutron emission on the beam dump surface by placing a detector in close contact, right behind the dump. CNESM uses gas electron multiplier detectors equipped with a cathode that also serves as neutron-proton converter foil. The cathode is made of a thin polythene film and an aluminium film; it is designed for detection of neutrons of energy >2.2 MeV with an incidence angle < 45 deg. CNESM was designed on the basis of simulations of the different steps from the deuteron beam interaction with the beam dump to the neutron detection in the nGEM. Neutron scattering was simulated with the MCNPX code. CNESM on SPIDER is a first step towards the application of this diagnostic technique to the MITICA beam test facility, where it will be used to resolve the horizontal profile of the beam intensity.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗